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Antioxidant 736
CAS: 96-66-2 | C22H30O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
96-66-2
Molecular Formula:
C22H30O2S
Molecular Mass:
358.55 g/mol
Names and Synonyms:
Antioxidant 736
Phenol, 4,4′-thiobis[2-(1,1-dimethylethyl)-6-methyl-
o-Cresol, 4,4′-thiobis[6-tert-butyl-
4,4′-Thiobis[2-(1,1-dimethylethyl)-6-methylphenol]
4,4′-Thiobis(6-tert-butyl-o-cresol)
4,4′-Thiobis(2-methyl-6-tert-butylphenol)
4,4′-Thiobis(6-tert-butyl-2-methylphenol)
Ethyl 736
2,2′-Di-tert-Butyl-6,6′-dimethyl-4,4′-thiodiphenol
Antioxidant E 736
E 736
TB 2
Ethyl Antioxidant 736
Antioxidant 736
4,4′-Thiobis(2-tert-butyl-6-methylphenol)
Ethyl AO 736
AO 736
TB 2 (antioxidant)
NSC 58409
KY 736
2-tert-Butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
Identifiers:
SMILES:
Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChI:
InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
Key Properties
Melting Point
123-124 °C @ Solvent: Heptane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.55 g/mol | CAS Common Chemistry |
| 358.54700000000014 g/mol | RDKit | |
| 358.19665119999996 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=CC(SC=2C=C(C(O)=C(C2)C(C)(C)C)C)=CC1C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFHKLSPMRRWLKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | Antioxidant 736 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.460840000000007 | RDKit |
| Molar Refractivity | 107.21060000000006 | RDKit |
